USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 51 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 18 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.2) USER MOD Single : A 19 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 1.302 -9.605 -6.854 1.00 0.00 N ATOM 46 CA PRO A 4 1.322 -9.726 -5.407 1.00 0.00 C ATOM 47 C PRO A 4 -0.098 -9.719 -4.837 1.00 0.00 C ATOM 48 O PRO A 4 -0.329 -10.204 -3.730 1.00 0.00 O ATOM 49 CB PRO A 4 2.161 -8.554 -4.925 1.00 0.00 C ATOM 50 CG PRO A 4 2.191 -7.562 -6.077 1.00 0.00 C ATOM 51 CD PRO A 4 1.691 -8.277 -7.321 1.00 0.00 C ATOM 0 HA PRO A 4 1.750 -10.670 -5.070 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.727 -8.103 -4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.168 -8.877 -4.661 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.563 -6.699 -5.854 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.203 -7.188 -6.232 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.847 -7.751 -7.768 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.468 -8.337 -8.083 1.00 0.00 H new ATOM 59 N PHE A 5 -1.013 -9.164 -5.619 1.00 0.00 N ATOM 60 CA PHE A 5 -2.404 -9.088 -5.206 1.00 0.00 C ATOM 61 C PHE A 5 -2.521 -8.593 -3.763 1.00 0.00 C ATOM 62 O PHE A 5 -2.432 -9.382 -2.823 1.00 0.00 O ATOM 63 CB PHE A 5 -2.975 -10.505 -5.295 1.00 0.00 C ATOM 64 CG PHE A 5 -3.464 -10.892 -6.691 1.00 0.00 C ATOM 65 CD1 PHE A 5 -4.744 -10.618 -7.064 1.00 0.00 C ATOM 66 CD2 PHE A 5 -2.620 -11.509 -7.561 1.00 0.00 C ATOM 67 CE1 PHE A 5 -5.198 -10.978 -8.360 1.00 0.00 C ATOM 68 CE2 PHE A 5 -3.074 -11.868 -8.857 1.00 0.00 C ATOM 69 CZ PHE A 5 -4.353 -11.596 -9.230 1.00 0.00 C ATOM 0 H PHE A 5 -0.818 -8.763 -6.536 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.945 -8.391 -5.846 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.210 -11.214 -4.980 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.804 -10.597 -4.593 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.414 -10.127 -6.374 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.604 -11.726 -7.266 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.214 -10.762 -8.656 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.403 -12.358 -9.547 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.698 -11.870 -10.216 1.00 0.00 H new ATOM 257 N GLN A 18 0.535 -1.375 -5.080 1.00 0.00 N ATOM 258 CA GLN A 18 1.615 -0.534 -4.592 1.00 0.00 C ATOM 259 C GLN A 18 1.790 -0.716 -3.083 1.00 0.00 C ATOM 260 O GLN A 18 1.622 0.231 -2.317 1.00 0.00 O ATOM 261 CB GLN A 18 1.367 0.935 -4.942 1.00 0.00 C ATOM 262 CG GLN A 18 2.350 1.847 -4.208 1.00 0.00 C ATOM 263 CD GLN A 18 2.734 3.049 -5.074 1.00 0.00 C ATOM 264 OE1 GLN A 18 2.083 3.374 -6.053 1.00 0.00 O ATOM 265 NE2 GLN A 18 3.823 3.689 -4.659 1.00 0.00 N ATOM 0 HA GLN A 18 2.538 -0.840 -5.084 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.467 1.078 -6.018 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.345 1.208 -4.678 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.904 2.194 -3.276 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.245 1.284 -3.943 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.321 3.364 -3.831 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.160 4.505 -5.169 1.00 0.00 H new ATOM 274 N HIS A 19 2.125 -1.940 -2.702 1.00 0.00 N ATOM 275 CA HIS A 19 2.324 -2.258 -1.298 1.00 0.00 C ATOM 276 C HIS A 19 3.463 -1.406 -0.735 1.00 0.00 C ATOM 277 O HIS A 19 3.238 -0.542 0.109 1.00 0.00 O ATOM 278 CB HIS A 19 2.556 -3.758 -1.110 1.00 0.00 C ATOM 279 CG HIS A 19 1.585 -4.414 -0.157 1.00 0.00 C ATOM 280 ND1 HIS A 19 1.978 -5.343 0.792 1.00 0.00 N ATOM 281 CD2 HIS A 19 0.237 -4.268 -0.016 1.00 0.00 C ATOM 282 CE1 HIS A 19 0.905 -5.730 1.467 1.00 0.00 C ATOM 283 NE2 HIS A 19 -0.172 -5.063 0.964 1.00 0.00 N ATOM 0 H HIS A 19 2.264 -2.723 -3.341 1.00 0.00 H new ATOM 0 HA HIS A 19 1.423 -2.015 -0.734 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.486 -4.251 -2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.571 -3.916 -0.745 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.392 -3.615 -0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 19 0.887 -6.448 2.274 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.134 -5.159 1.288 1.00 0.00 H new ATOM 291 N GLY A 20 4.663 -1.681 -1.228 1.00 0.00 N ATOM 292 CA GLY A 20 5.838 -0.950 -0.784 1.00 0.00 C ATOM 293 C GLY A 20 7.119 -1.721 -1.114 1.00 0.00 C ATOM 294 O GLY A 20 7.947 -1.250 -1.892 1.00 0.00 O ATOM 0 H GLY A 20 4.846 -2.399 -1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.865 0.029 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.779 -0.778 0.291 1.00 0.00 H new ATOM 298 N ARG A 21 7.241 -2.891 -0.506 1.00 0.00 N ATOM 299 CA ARG A 21 8.407 -3.730 -0.724 1.00 0.00 C ATOM 300 C ARG A 21 9.672 -3.021 -0.236 1.00 0.00 C ATOM 301 O ARG A 21 10.098 -2.030 -0.827 1.00 0.00 O ATOM 302 CB ARG A 21 8.564 -4.078 -2.205 1.00 0.00 C ATOM 303 CG ARG A 21 8.543 -5.592 -2.419 1.00 0.00 C ATOM 304 CD ARG A 21 7.248 -6.033 -3.101 1.00 0.00 C ATOM 305 NE ARG A 21 6.609 -7.118 -2.324 1.00 0.00 N ATOM 306 CZ ARG A 21 5.333 -7.524 -2.497 1.00 0.00 C ATOM 307 NH1 ARG A 21 4.547 -6.936 -3.423 1.00 0.00 N ATOM 308 NH2 ARG A 21 4.866 -8.504 -1.746 1.00 0.00 N ATOM 0 H ARG A 21 6.551 -3.278 0.138 1.00 0.00 H new ATOM 0 HA ARG A 21 8.263 -4.651 -0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.760 -3.615 -2.778 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.501 -3.667 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.397 -5.888 -3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.644 -6.100 -1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.567 -5.187 -3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.460 -6.376 -4.114 1.00 0.00 H new ATOM 0 HE ARG A 21 7.168 -7.589 -1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.916 -6.179 -3.999 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.584 -7.249 -3.547 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.467 -8.942 -1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.904 -8.823 -1.864 1.00 0.00 H new ATOM 321 N ALA A 22 10.235 -3.556 0.836 1.00 0.00 N ATOM 322 CA ALA A 22 11.442 -2.987 1.410 1.00 0.00 C ATOM 323 C ALA A 22 11.967 -3.916 2.507 1.00 0.00 C ATOM 324 O ALA A 22 11.525 -3.841 3.652 1.00 0.00 O ATOM 325 CB ALA A 22 11.145 -1.580 1.931 1.00 0.00 C ATOM 0 H ALA A 22 9.878 -4.378 1.323 1.00 0.00 H new ATOM 0 HA ALA A 22 12.221 -2.897 0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.051 -1.153 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.803 -0.952 1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.369 -1.631 2.695 1.00 0.00 H new